Related papers: Natural orbital functional for multiplets
We present a natural orbital-based implementation of the intermediate Hamiltonian Fock space coupled-cluster method for (1,1) sector of Fock space. The use of natural orbital significantly reduces the computational cost and can…
We derive a set of equations expressing the parameters of the magnetic interactions characterizing a strongly correlated electronic system in terms of single-electron Green's functions and self-energies. This allows to establish a mapping…
Encoding the electronic structure of molecules using 2-electron reduced density matrices (2RDMs) as opposed to many-body wave functions has been a decades-long quest as the 2RDM contains sufficient information to compute the exact molecular…
Intermediate spin states that occur in electrostatic dots in the magnetic field regime just beyond the maximum density droplet are investigated. The 5-electron system is studied with exact diagonalization and group theory. The results…
We show that spin-orbit coupling in a quantum dot molecule allows for coherent manipulation of two electron spin states using Raman transitions. Such two-electron spin states defined by the singlet and triplet states of two exchange coupled…
The simulation of nuclear magnetic resonance (NMR) experiments is a notoriously difficult task, if many spins participate in the dynamics. The recently established dynamic mean-field theory for high-temperature spin systems (spinDMFT)…
We perform a systematic exact diagonalization study of spin-orbit coupling effects for stationary few-electron states confined in quasi two-dimensional double quantum dots. We describe the spin-orbit-interaction induced coupling between…
We study the multifractality (MF) of critical wave functions at boundaries and corners at the metal-insulator transition (MIT) for noninteracting electrons in the two-dimensional (2D) spin-orbit (symplectic) universality class. We find that…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
We study the nonlinear classical dynamics of an electron confined in a double dot potential and subjected to a spin-orbit coupling and a constant external magnetic field. It is shown that due to the spin orbit coupling, the energy can be…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
The analytic energy gradients in the atomic orbital representation have recently been published (J. Chem. Phys. 146, 014102, 2017) within the framework of the natural orbital functional theory (NOFT). We provide here an alternative…
The structure of the $^9$Be low-lying spectrum is studied within the cluster model $\alpha+\alpha+n$. In the model the total orbital momentum is fixed for each energy level. Thus each level is determined as a member of the spin-flip doublet…
Based on its known exact properties and a new set of extensive fixed-node reptation quantum Monte Carlo simulations (both with and without backflow correlations, which in this case turn out to yield negligible improvements), we propose a…
The magnetic field dependence of the electronic properties of \textit{real} single vertical quantum dots in circular and rectangular mesas is investigated within a full three-dimensional multiscale self-consistent approach without any {\it…
The structure of the low-energy electronic states in layered cobaltates is considered starting from the Mott insulating limit. We argue that the coherent part of the wave-functions and the Fermi-surface topology at low doping are strongly…
By introducing concepts of beam shaping into quantum mechanics, we show how interference effects of the quantum wavefunction describing multiple electrons can exactly balance the repulsion among the electrons. With proper shaping of the…
We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and…
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…